TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_899605034337_002

This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a conventional bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms.

Species

The supported atomic species.

Si

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